Quantum Noise in the Collective Abstraction Reaction A+B $_2\to$ AB+B

以量子为中心的氢抽象模拟：基于样本的量子对角化与纠缠锻造

Quantum-centric simulation of hydrogen abstraction by sample-based quantum diagonalization and entanglement forging

本文提出结合纠缠锻造与样本量子对角化的方法，用于计算氢抽象反应的活化能和反应能，展示了该方法在不同活跃空间中的准确性。

Coherent bimolecular reactions with quantum-degenerate matter waves

We demonstrate theoretically that the abstraction reaction $A+B_2 \to AB+B$ can be driven coherently and efficiently with quantum-degenerate bosonic or fermionic matter waves. We show that the initial stages of the reaction are dominated by quantum fluctuations, resulting in the appearance of macroscopic non-classical correlations in the final atomic and molecular fields. The dynamics associated with the creation of bosonic and of fermionic dimer-atom pairs are also compared. This study opens up a promising new regime of quantum degenerate matter-wave chemistry.

Chemical reactivity under collective vibrational strong coupling

Recent experiments of chemical reactions in optical cavities have shown great promise to alter and steer chemical reactions but still remain poorly understood theoretically. In particular the origin of resonant effects between the cavity and certain vibrational modes in the collective limit is still subject to active research. In this paper, we study unimolecular dissociation reactions of many molecules collectively interacting with an infrared cavity mode through their vibrational dipole moment. We find that the reaction rate can slow down by increasing the number of aligned molecules if the …

腔体介导的集体共振抑制局部分子振动

Cavity-Mediated Collective Resonant Suppression of Local Molecular Vibrations

研究通过集体振动强耦合在腔体中实现对局部分子振动的共振抑制，揭示了集体振荡对局部动态的影响，提出腔体介导的能量交换改变整个集体的动力学。

Superreaction: the collective enhancement of a reaction rate by molecular polaritons in the presence of energy fluctuations

Recent experiments have demonstrated that molecular polaritons, hybrid states of light and matter formed by the strong coupling between molecular electronic or vibrational excitations and an optical cavity, can substantially modify the physical and chemical properties of molecular systems. Here, we show that, by exploiting the collective character of molecular polaritons in conjunction with the effect of polaron decoupling, i.e., the suppression of environmental influence on the polariton, a superreaction can be realized, involving a collective enhancement of charge or excitation-energy transf…

Theory of Vibrational Polariton Chemistry in the Collective Coupling Regime

We theoretically demonstrate that chemical reaction rate constant can be significantly suppressed by coupling molecular vibrations with an optical cavity, exhibiting both the collective coupling effect and the cavity-frequency modification of the rate constant. When a reaction coordinate is strongly coupled to the solvent molecules, the reaction rate constant is reduced due to the dynamical caging effect. We demonstrate that collectively coupling the solvent to the cavity can further enhance this dynamical caging effect, leading to additional suppression of the chemical kinetics. This effect i…